Registration Dossier

Administrative data

Endpoint:
eye irritation: in vivo
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Predicted data
Title:
R: QSAR Toolbox 2.3.0.1132 prediction for MMAS read across evaluation for 618-83-7
Author:
Sustainability Support Services (Europe) AB
Year:
2012
Bibliographic source:
QSAR Toolbox version 2.3

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: estimated data
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 2.3
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of test material : 5-hydroxyisophthalic acid
- Molecular formula : C8H6O5
- Substance type: Organic
- Physical state: Solid

Test animals / tissue source

Species:
rabbit
Strain:
not specified

Test system

Vehicle:
not specified

Results and discussion

In vivo

Results
Irritation parameter:
other: MMAS(modified maximum average score (MMAS))
Basis:
mean
Score:
28.2
Reversibility:
not specified

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: MMAS
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

(((("a" and ("b" and ( not "c") ) ) and "d" ) and ("e" and ( not "f") ) ) and ("g" and "h" ) )

Domain logical expression index: "a"

Similarity boundary:Target: C(=O)(O)c1cc(C(=O)O)cc(O)c1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Inclusion rules not met by Eye irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic monoalcohols by Eye irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Low (Class I) by Toxic hazard classification by Cramer (with extension)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as MA: SN2 reaction at a sulphur atom OR Mechanistic Domain: SN2 OR Thiols by Protein binding by OECD

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.588

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.94

Applicant's summary and conclusion

Interpretation of results:
irritating
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
By MMAS(modified maximum average score (MMAS)) from QSAR, eye irritation score of 5-hydroxyisophthalic acid was estimated as 28.2.Based on this score 5-hydroxyisophthalic acid was found to be irritating to the eye of rabbit
Executive summary:
</font>

By MMAS(modified maximum average score (MMAS)) from QSAR, eye irritation score of 5-hydroxyisophthalic acid was estimated as 28.2.Based on this score 5-hydroxyisophthalic acid was found to be irritating to the eye of rabbit